Low-frequency dynamical heterogeneity in simulated amorphous Ni_0.5Zr_0.5 below its glass temperature: Correlations with cage volume and local order fluctuations

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I. Ladadwa and H. Teichler
Institut für Materialphysik and SFB 602, Universität Göttingen, 37077 Göttingen, Germany

Received 11 October 2005; published 2 March 2006

Frommolecular dynamics simulations results are reported concerning correlations between low-frequency(lf) heterogeneous dynamics in simulated Ni_0.5Zr_0.5 melts at 700, 760,and 810 K, which means around the Kauzmann temperature of themodel, T_K [approximate] 750 K. A method is presented to separate lf dynamics,reflecting the slow relaxation dynamics in the vitrifying melt, andhigh-frequency (hf) dynamics, characteristic of the thermal fluctuations at theconsidered temperatures. By means of a suitable quantitative measure ofthe distribution of heterogeneous lf dynamics in space and time,correlation parameters are evaluated between the spatial distribution of lfdynamics and structural inhomogeneities in the thermodynamically homogeneous melt. Relevantcorrelations are found between lf dynamics and some involved structurequantities such as the cage volume around Ni atoms, Omega _Ni,or the Theta _Ni parameter which reflects the geometry of thenearest-neighbor cage around Ni atoms. Further, at 810 K there isa weak correlation between heterogeneous dynamics and fluctuations of themean potential energy per atom and a comparable weak anticorrelationwith the particle density and Ni-atom density inhomogeneities, where thesethree correlations decrease with decreasing temperature. The present results indicatethe existence of long-living regions of enhanced Omega _Ni in thestructure, which may act as regions of preferential initiation ofirreversible lf dynamics and slow relaxation.

URL:	http://link.aps.org/doi/10.1103/PhysRevE.73.031501
DOI:	10.1103/PhysRevE.73.031501
PACS:	64.70.Pf; 61.20.Ja; 61.20.Lc 64.70.Pf Glass transitions 61.20.Ja Computer simulation of liquid structure 61.20.Lc Time-dependent properties of liquid structure; relaxation YEAR: 2006
KEYWORDS:	nickel alloys, zirconium alloys, liquid alloys, liquid structure, liquid theory, molecular dynamics method, amorphous state, fluctuations, vitrification, glass transition

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Phys. Rev. E 73, 031501 (2006) [11 pages]

Low-frequency dynamical heterogeneity in simulated amorphous Ni0.5Zr0.5 below its glass temperature: Correlations with cage volume and local order fluctuations

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A new free weekly publication from APS

Low-frequency dynamical heterogeneity in simulated amorphous Ni_0.5Zr_0.5 below its glass temperature: Correlations with cage volume and local order fluctuations